(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H26N6O5 — CID 70397853

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCc1ccc(CCO)cc1Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H26N6O5/c1-2-11-4-3-10(5-6-27)7-12(11)23-20-24-17(21)14-18(25-20)26(9-22-14)19-16(30)15(29)13(8-28)31-19/h3-4,7,9,13,15-16,19,27-30H,2,5-6,8H2,1H3,(H3,21,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKeyDJUDHXPLJZHRRR-NVQRDWNXSA-N
MW430.47 g/mol
LogP-0.14
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70397853) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70397853
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCc1ccc(CCO)cc1Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H26N6O5/c1-2-11-4-3-10(5-6-27)7-12(11)23-20-24-17(21)14-18(25-20)26(9-22-14)19-16(30)15(29)13(8-28)31-19/h3-4,7,9,13,15-16,19,27-30H,2,5-6,8H2,1H3,(H3,21,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKeyDJUDHXPLJZHRRR-NVQRDWNXSA-N
XLogP-0.14
TPSA171.80 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70397853) is (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCc1ccc(CCO)cc1Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DJUDHXPLJZHRRR-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-2-11-4-3-10(5-6-27)7-12(11)23-20-24-17(21)14-18(25-20)26(9-22-14)19-16(30)15(29)13(8-28)31-19/h3-4,7,9,13,15-16,19,27-30H,2,5-6,8H2,1H3,(H3,21,23,24,25)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 430.47 g/mol, XLogP of -0.14, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70397853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).